Resmethrin_RS_CONF140_water

Title:	Resmethrin_RS_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444890
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF140_water
O	1.627230	1.839065	1.216261
O	1.870518	0.973376	-0.830209
O	-2.087365	2.452776	-1.056640
C	1.111216	-1.646483	0.732484
C	2.581072	-1.697478	0.492765
C	1.975427	-0.443889	1.103467
C	0.144612	-1.564484	-0.423978
C	0.558247	-2.418065	1.906338
C	3.171595	-1.748936	-0.870081
C	1.837630	0.821851	0.369543
C	4.357110	-1.239056	-1.210668
C	4.903464	-1.381490	-2.598218
C	5.218020	-0.461814	-0.264131
C	1.088700	3.053079	0.666184
C	-0.308013	2.806809	0.221281
C	-1.379634	2.319487	1.037621
C	-0.797349	2.861397	-1.037542
C	-2.431614	2.113209	0.212602
C	-3.768321	1.497639	0.424020
C	-3.698985	0.001404	0.221369
C	-3.492572	-0.843540	1.308310
C	-3.780166	-0.552212	-1.053831
C	-3.372721	-2.214967	1.127457
C	-3.660033	-1.923404	-1.237626
C	-3.454961	-2.759110	-0.147435
H	3.137085	-2.264534	1.235857
H	2.136557	-0.316861	2.167536
H	-0.188870	-2.569417	-0.689748
H	-0.740995	-0.988387	-0.146029
H	0.564071	-1.116283	-1.320943
H	1.265895	-2.460293	2.735039
H	-0.363488	-1.963493	2.275342
H	0.326764	-3.444153	1.613349
H	2.602189	-2.280613	-1.627453
H	4.226771	-1.929756	-3.253360
H	5.864321	-1.902100	-2.590383
H	5.088638	-0.402107	-3.047152
H	5.288151	0.582017	-0.581922
H	6.239241	-0.849572	-0.258823
H	4.850206	-0.473436	0.760005
H	1.710610	3.435795	-0.144166
H	1.130768	3.766127	1.488126
H	-1.358393	2.129485	2.099495
H	-0.366101	3.160756	-1.979947
H	-4.500273	1.941887	-0.253846
H	-4.095712	1.718503	1.440393
H	-3.426493	-0.424931	2.305713
H	-3.941864	0.091492	-1.910432
H	-3.216742	-2.858360	1.983760
H	-3.728834	-2.339491	-2.234473
H	-3.365271	-3.828075	-0.290240

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.437508
O1	C10	1.340121
O2	C10	1.209730
O3	C17	1.353321
O3	C18	1.358230
C4	C8	1.509651
C4	C5	1.490148
C4	C6	1.526670
C4	C7	1.509454
C5	C9	1.486174
C5	H26	1.087607
C5	C6	1.520279
C6	H27	1.083671
C6	C10	1.469602
C7	H28	1.091666
C7	H29	1.092448
C7	H30	1.086911
C8	H33	1.091917
C8	H31	1.090548
C8	H32	1.091968
C9	C11	1.334700
C9	H34	1.086516
C11	C12	1.498027
C11	C13	1.497065
C12	H36	1.092860
C12	H35	1.089826
C12	H37	1.093171
C13	H39	1.092372
C13	H38	1.093386
C13	H40	1.088245
C14	H42	1.088943
C14	H41	1.090830
C14	C15	1.486403
C15	C16	1.432573
C15	C17	1.351690
C16	H43	1.078948
C16	C18	1.352726
C17	H44	1.078758
C18	C19	1.486745
C19	C20	1.511487
C19	H46	1.090404
C19	H45	1.092068
C20	C21	1.392113
C20	C22	1.392557
C21	H47	1.083703
C21	C23	1.388483
C22	C24	1.388661
C22	H48	1.083636
C23	C25	1.388598
C23	H49	1.082376
C24	C25	1.388876
C24	H50	1.082389
C25	H51	1.082185

Solvation input


CPCM Dielectric	-0.03256055Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73511325	Eh
Nuclear Repulsion	2234.67387333	Eh
Electronic Energy	-3314.40898658	Eh
One Electron Energy	-5909.65783517	Eh
Two Electron Energy	2595.24884859	Eh
Potential Energy	-2154.59570675	Eh
Kinetic Energy	1074.86059351	Eh
Virial Ratio	2.00453503
Dispersion correction	-0.028461298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26495	-14.49725	-0.23229
y	-14.79184	14.60742	-0.18441
z	-0.27921	1.52583	1.24663
μ [Debye]			3.25712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73511325	Eh
Final Single Point Energy	-1079.76357455
CPCM Dielectric	-0.03256055	Eh
Nuclear Repulsion	2234.67387333	Eh
Dispersion correction	-0.028461298	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License